3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide

C24H19F3N6O2 — CID 135348005

IUPAC3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2F)n1
InChIInChI=1S/C24H19F3N6O2/c1-13(2)33-12-28-32-22(33)20-4-3-5-21(30-20)31-24(35)16-11-15(7-9-17(16)25)29-23(34)14-6-8-18(26)19(27)10-14/h3-13H,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyUBUWQUSEZFQTDZ-UHFFFAOYSA-N
MW480.45 g/mol
LogP4.84
Rot. Bonds6

About 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide

3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide (PubChem CID 135348005) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide
PubChem CID135348005
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC Name3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2F)n1
InChIInChI=1S/C24H19F3N6O2/c1-13(2)33-12-28-32-22(33)20-4-3-5-21(30-20)31-24(35)16-11-15(7-9-17(16)25)29-23(34)14-6-8-18(26)19(27)10-14/h3-13H,1-2H3,(H,29,34)(H,30,31,35)
InChIKeyUBUWQUSEZFQTDZ-UHFFFAOYSA-N
XLogP4.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide (CID 135348005) is 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(F)c(F)c3)ccc2F)n1.
What is the InChIKey of 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide?
The InChIKey is UBUWQUSEZFQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-13(2)33-12-28-32-22(33)20-4-3-5-21(30-20)31-24(35)16-11-15(7-9-17(16)25)29-23(34)14-6-8-18(26)19(27)10-14/h3-13H,1-2H3,(H,29,34)(H,30,31,35).
What are the key properties of 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide?
3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide has a molecular weight of 480.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135348005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).